2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid

C28H22N4O3S — CID 59334129

About 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid

2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid (PubChem CID 59334129) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid
• PubChem CID: 59334129
• Molecular Formula: C28H22N4O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid
• SMILES: NC(Cc1ccc(-c2cccc3c2-c2ccccc2C3NC(=O)c2ccnc3[nH]ccc23)s1)C(=O)O
• InChI: InChI=1S/C28H22N4O3S/c29-22(28(34)35)14-15-8-9-23(36-15)20-6-3-7-21-24(20)16-4-1-2-5-17(16)25(21)32-27(33)19-11-13-31-26-18(19)10-12-30-26/h1-13,22,25H,14,29H2,(H,30,31)(H,32,33)(H,34,35)
• InChIKey: LZOXOBRCMGJPQM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 121.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?

The IUPAC name of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid (CID 59334129) is 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid.

What is the SMILES notation for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?

The canonical SMILES for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid is NC(Cc1ccc(-c2cccc3c2-c2ccccc2C3NC(=O)c2ccnc3[nH]ccc23)s1)C(=O)O.

What is the InChIKey of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?

The InChIKey is LZOXOBRCMGJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c29-22(28(34)35)14-15-8-9-23(36-15)20-6-3-7-21-24(20)16-4-1-2-5-17(16)25(21)32-27(33)19-11-13-31-26-18(19)10-12-30-26/h1-13,22,25H,14,29H2,(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid?

2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid has a molecular weight of 494.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[5-[9-(1H-pyrrolo[2,3-b]pyridine-4-carbonylamino)-9H-fluoren-4-yl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 59334129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).